Compound Detail

CHEMBL4528136

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COc1cccc(COc2ccc(C[C@H](NC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4528136
Phase	Preclinical
Structure Type	MOL
InChI Key	BZCRBIPZABYMNB-QNGWXLTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

859.7

MW (Da)

7.22

ALogP

HBA

HBD

185.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.5

Ki 1 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	6.32	6.32	480.0	1
PC-3 CHEMBL390	IC50	4.5	4.5	31700.0	1
Jurkat CHEMBL397	IC50	4.45	4.45	35920.0	1
K562 CHEMBL385	IC50	4.44	4.44	36180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptosis regulator Bcl-2	Ki	=	480.0	nM	6.32	Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by f...	31079964
PC-3	IC50	=	31700.0	nM	4.5	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31079964
Jurkat	IC50	=	35920.0	nM	4.45	Antiproliferative activity against human Jurkat cells assessed as reduction in c...	31079964
K562	IC50	=	36180.0	nM	4.44	Antiproliferative activity against human K562 cells assessed as reduction in cel...	31079964

PubMed	DOI	Target Context	# Activities
31079964	10.1016/j.bmc.2019.05.003	Apoptosis regulator Bcl-2	3
31079964	10.1016/j.bmc.2019.05.003	PC-3	1
31079964	10.1016/j.bmc.2019.05.003	Jurkat	1
31079964	10.1016/j.bmc.2019.05.003	K562	1

Data from ChEMBL 36 via Core Engine